BBP-20306 Yellow

Cc1cc(Nc2cc(F)cc(C3CC(=O)N(c4ccnc(C5CC5)c4)C3)c2)n[nH]1
0.528
Platform Score
2D Structure
BBP-20306
C22H22FN5O | Exact mass: 391.1808
Key Metrics
-7.2
Vina (kcal/mol)
#1393
Docking Rank
1
Hinge Binder
74
TPSA
391
MW
2
HBD
4.4
SlogP
Display Controls
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PLK4 Docking Result
-7.19
kcal/mol (molecular docking)
Docking Rank#1393 of 1,249
Consensus Score0.2396
ReceptorPLK4 (PDB: 4YUR)
Selective No
Selectivity Profile
ADMET Profile
BBB (BOILED-Egg) BBB+ (penetrant)
ADMET Status Pass (no hard fails)
hERG Risk pIC50 0.7 (low risk)
AMES MutagenicityNegative
P-gp Substrate No
CYP3A4 InhibitorInhibitor
HepatotoxicityPositive
Flags: ["hepatotox_positive", "P-gp_substrate", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight391.45 Da
TPSA73.9 A^2
HBD2
HBA4
SlogP4.39
Fsp30.318
Rotatable Bonds5
Rings5 (3 aromatic)
QED0.676
SA Score3.25 (1=easy, 10=hard)
CNS MPO2.15 / 4.0
FormulaC22H22FN5O
Exact Mass391.1808
Classification
Scaffold (Murcko)CC1CC(C2CCCC(CC3CCCC3)C2)CC1C1CCCC(C2CC2)C1
Source Versionsv15
Best Source Score0.6845
Best Source Rank#374
Hinge Binder Aminopyrazole DAD
InChIKeyPJUWRQNINSDEID-UHFFFAOYSA-N
Filter PassYes